CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-595.483449
Energy at 298.15K	-595.496175
Nuclear repulsion energy	299.465215

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3018	45.48
2	A'	3054	3012	62.55
3	A'	3006	2965	26.27
4	A'	2979	2938	6.79
5	A'	2972	2931	31.30
6	A'	2955	2915	9.75
7	A'	2624	2588	18.45
8	A'	1476	1455	7.51
9	A'	1472	1451	8.37
10	A'	1453	1433	0.52
11	A'	1446	1427	6.96
12	A'	1385	1366	6.22
13	A'	1344	1326	0.53
14	A'	1301	1283	24.64
15	A'	1226	1209	11.32
16	A'	1173	1157	3.10
17	A'	1113	1098	3.50
18	A'	997	984	0.36
19	A'	961	948	2.42
20	A'	850	838	0.49
21	A'	766	756	1.18
22	A'	738	728	7.01
23	A'	509	502	1.22
24	A'	367	362	0.51
25	A'	244	241	1.31
26	A'	237	234	0.35
27	A'	177	174	1.86
28	A"	3066	3024	16.97
29	A"	3058	3016	11.13
30	A"	3049	3007	11.11
31	A"	3013	2972	12.35
32	A"	2975	2934	29.28
33	A"	1461	1441	0.55
34	A"	1449	1429	0.70
35	A"	1366	1347	8.95
36	A"	1330	1312	1.73
37	A"	1279	1261	0.07
38	A"	1182	1166	2.38
39	A"	1071	1056	0.17
40	A"	957	944	0.13
41	A"	927	915	0.98
42	A"	900	888	0.38
43	A"	751	741	3.11
44	A"	358	353	0.02
45	A"	228	225	1.82
46	A"	208	205	18.46
47	A"	98	97	0.83
48	A"	65	64	4.65

Unscaled Zero Point Vibrational Energy (zpe) 34337.2 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 33866.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G**

A	B	C
0.19592	0.03943	0.03680

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.617	-0.464	0.000
H2	2.560	0.118	0.000
S3	-2.149	1.407	0.000
H4	-3.272	0.643	0.000
C5	-0.937	0.011	0.000
C6	0.483	0.590	0.000
C7	1.617	-1.332	1.269
C8	1.617	-1.332	-1.269
H9	-1.109	-0.608	0.895
H10	-1.109	-0.608	-0.895
H11	0.600	1.241	-0.886
H12	0.600	1.241	0.886
H13	2.510	-1.978	-1.302
H14	2.510	-1.978	1.302
H15	0.736	-1.995	1.310
H16	0.736	-1.995	-1.310
H17	1.615	-0.713	2.182
H18	1.615	-0.713	-2.182

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1076	4.2053	5.0137	2.5978	1.5488	1.5375	1.5375	2.8733	2.8733	2.1741	2.1741	2.1876	2.1876	2.1995	2.1995	2.1964	2.1964
H2	1.1076		4.8818	5.8559	3.4980	2.1301	2.1450	2.1450	3.8458	3.8458	2.4259	2.4259	2.4682	2.4682	3.0835	3.0835	2.5189	2.5189
S3	4.2053	4.8818		1.3583	1.8491	2.7554	4.8266	4.8266	2.4375	2.4375	2.8932	2.8932	5.9044	5.9044	4.6489	4.6489	4.8401	4.8401
H4	5.0137	5.8559	1.3583		2.4201	3.7555	5.4244	5.4244	2.6546	2.6546	4.0176	4.0176	6.4815	6.4815	4.9747	4.9747	5.5221	5.5221
C5	2.5978	3.4980	1.8491	2.4201		1.5330	3.1521	3.1521	1.1014	1.1014	2.1590	2.1590	4.1871	4.1871	2.9219	2.9219	3.4349	3.4349
C6	1.5488	2.1301	2.7554	3.7555	1.5330		2.5676	2.5676	2.1842	2.1842	1.1056	1.1056	3.5217	3.5217	2.9093	2.9093	2.7827	2.7827
C7	1.5375	2.1450	4.8266	5.4244	3.1521	2.5676		2.5382	2.8458	3.5553	3.5069	2.7932	2.7977	1.1027	1.1037	2.8053	1.1031	3.5064
C8	1.5375	2.1450	4.8266	5.4244	3.1521	2.5676	2.5382		3.5553	2.8458	2.7932	3.5069	1.1027	2.7977	2.8053	1.1037	3.5064	1.1031
H9	2.8733	3.8458	2.4375	2.6546	1.1014	2.1842	2.8458	3.5553		1.7892	3.0844	2.5186	4.4502	3.8916	2.3455	3.1922	3.0155	4.1112
H10	2.8733	3.8458	2.4375	2.6546	1.1014	2.1842	3.5553	2.8458	1.7892		2.5186	3.0844	3.8916	4.4502	3.1922	2.3455	4.1112	3.0155
H11	2.1741	2.4259	2.8932	4.0176	2.1590	1.1056	3.5069	2.7932	3.0844	2.5186		1.7716	3.7662	4.3358	3.9134	3.2668	3.7766	2.5554
H12	2.1741	2.4259	2.8932	4.0176	2.1590	1.1056	2.7932	3.5069	2.5186	3.0844	1.7716		4.3358	3.7662	3.2668	3.9134	2.5554	3.7766
H13	2.1876	2.4682	5.9044	6.4815	4.1871	3.5217	2.7977	1.1027	4.4502	3.8916	3.7662	4.3358		2.6047	3.1582	1.7744	3.8135	1.7819
H14	2.1876	2.4682	5.9044	6.4815	4.1871	3.5217	1.1027	2.7977	3.8916	4.4502	4.3358	3.7662	2.6047		1.7744	3.1582	1.7819	3.8135
H15	2.1995	3.0835	4.6489	4.9747	2.9219	2.9093	1.1037	2.8053	2.3455	3.1922	3.9134	3.2668	3.1582	1.7744		2.6205	1.7824	3.8229
H16	2.1995	3.0835	4.6489	4.9747	2.9219	2.9093	2.8053	1.1037	3.1922	2.3455	3.2668	3.9134	1.7744	3.1582	2.6205		3.8229	1.7824
H17	2.1964	2.5189	4.8401	5.5221	3.4349	2.7827	1.1031	3.5064	3.0155	4.1112	3.7766	2.5554	3.8135	1.7819	1.7824	3.8229		4.3645
H18	2.1964	2.5189	4.8401	5.5221	3.4349	2.7827	3.5064	1.1031	4.1112	3.0155	2.5554	3.7766	1.7819	3.8135	3.8229	1.7824	4.3645

picture of 1-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C5	114.899	C1	C6	H11	108.830
C1	C6	H12	108.830	C1	C7	H14	110.830
C1	C7	H15	111.713	C1	C7	H17	111.510
C1	C8	H13	110.830	C1	C8	H16	111.713
C1	C8	H18	111.510	H2	C1	C6	105.407
H2	C1	C7	107.257	H2	C1	C8	107.257
S3	C5	C6	108.754	S3	C5	H9	108.752
S3	C5	H10	108.752	H4	S3	C5	96.776
C5	C6	H11	108.735	C5	C6	H12	108.735
C6	C1	C7	112.592	C6	C1	C8	112.592
C6	C5	H9	110.949	C6	C5	H10	110.949
C7	C1	C8	111.267	H9	C5	H10	108.633
H11	C6	H12	106.486	H13	C8	H16	107.064
H13	C8	H18	107.772	H14	C7	H15	107.064
H14	C7	H17	107.772	H15	C7	H17	107.744
H16	C8	H18	107.744

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.091
2	H	0.113
3	S	-0.063
4	H	0.070
5	C	-0.373
6	C	-0.212
7	C	-0.356
8	C	-0.356
9	H	0.153
10	H	0.153
11	H	0.126
12	H	0.126
13	H	0.119
14	H	0.119
15	H	0.116
16	H	0.116
17	H	0.119
18	H	0.119

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.708	-1.745	0.000	1.883
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.020	3.630	0.000
y	3.630	-50.406	0.000
z	0.000	0.000	-48.678

Traceless
	x	y	z
x	4.522	3.630	0.000
y	3.630	-3.557	0.000
z	0.000	0.000	-0.965

Polar
3z²-r²	-1.930
x²-y²	5.386
xy	3.630
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.341	-1.634	0.000
y	-1.634	10.416	0.000
z	0.000	0.000	9.414

<r²> (average value of r²) Å²

<r²>	313.218
(<r²>)^1/2	17.698

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)

using model chemistry: PBEPBE/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12S (1-Butanethiol, 3-methyl-)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)